CID 130387191

6-fluoro-3-(methoxycarbonyl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C10H9FO4
SMILES
CC1=C(C=CC(=C1C(=O)O)F)C(=O)OC
InChI
InChI=1S/C10H9FO4/c1-5-6(10(14)15-2)3-4-7(11)8(5)9(12)13/h3-4H,1-2H3,(H,12,13)
InChIKey
IKYMUJRPSSABIJ-UHFFFAOYSA-N
Compound name
6-fluoro-3-methoxycarbonyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

212.0485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05578 139.5
[M+Na]+ 235.03772 148.8
[M-H]- 211.04122 141.4
[M+NH4]+ 230.08232 158.0
[M+K]+ 251.01166 147.4
[M+H-H2O]+ 195.04576 133.4
[M+HCOO]- 257.04670 160.5
[M+CH3COO]- 271.06235 185.5
[M+Na-2H]- 233.02317 141.7
[M]+ 212.04795 141.0
[M]- 212.04905 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe